(2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile

C20H29N3O2S — CID 8694796

IUPAC(2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
SMILESC[C@H](C#N)CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C20H29N3O2S/c1-17(15-21)16-22-11-13-23(14-12-22)26(24,25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-10,17-18H,2-6,11-14,16H2,1H3/t17-/m1/s1
InChIKeyDDFSVPQBIJIEBJ-QGZVFWFLSA-N
MW375.54 g/mol
LogP3.20
Rot. Bonds5

About (2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile

(2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile (PubChem CID 8694796) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
PubChem CID8694796
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name(2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile
SMILESC[C@H](C#N)CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C20H29N3O2S/c1-17(15-21)16-22-11-13-23(14-12-22)26(24,25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-10,17-18H,2-6,11-14,16H2,1H3/t17-/m1/s1
InChIKeyDDFSVPQBIJIEBJ-QGZVFWFLSA-N
XLogP3.20
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 38812795
(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 8819224
1-(4-cyclohexylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 60568104
1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane
CID 3720140
(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9442944
1-(4-cyclohexylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979767
1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-(methylamino)ethanone
CID 119687160
(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 8690526
4-(4-cyclohexylphenyl)sulfonylthiomorpholine
CID 171989503
ethyl 4-(4-cyclohexylphenyl)sulfonylpiperazine-1-carboxylate
CID 1262754
2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylpropanamide
CID 18196363
(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8694803

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of (2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile (CID 8694796) is (2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for (2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for (2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile is C[C@H](C#N)CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1.
What is the InChIKey of (2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is DDFSVPQBIJIEBJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-17(15-21)16-22-11-13-23(14-12-22)26(24,25)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h7-10,17-18H,2-6,11-14,16H2,1H3/t17-/m1/s1.
What are the key properties of (2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile?
(2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 375.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 8694796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).